Abstract
We introduce a number of extensions and enhancements to a genetic algorithm for crystal structure prediction, to make it suitable to study magnetic systems. The coupling between magnetic properties and crystal structure means that it is essential to take a holistic approach, and we present for the first time, a genetic algorithm that performs a simultaneous global optimisation of both magnetic structure and crystal structure. We first illustrate the power of this approach on a novel test system—the magnetic Lennard–Jones potential—which we define. Then we study the complex interface structures found at the junction of a Heusler alloy and a semiconductor substrate as found in a proposed spintronic device and show the impact of the magnetic interface structure on the device performance.
Highlights
In order to meet the challenges posed by modern and emerging technologies, it is increasingly necessary to look beyond existing, known materials
We have presented an enhanced genetic algorithm (GA) for the structure prediction of magnetic materials, such that the magnetic and crystal structure may be predicted simultaneously
To test the magnetic GA, we introduced a novel pair potential V LJ +S which included magnetic-like effects
Summary
In order to meet the challenges posed by modern and emerging technologies, it is increasingly necessary to look beyond existing, known materials. From solar cells to spintronic devices, call for materials with unprecedented performance characteristics, or even entirely new behavior. Magnetic materials are of particular interest, with applications from fast, high-density data storage such as magnetic RAM devices [1] and heat-assisted magnetic recording (HAMR) [2], to new spintronic and quantum devices, such as spin-valves [3,4]. Magnetic materials include conventional ferromagnets along with more exotic structures, such as antiferromagnets, ferrimagnets, and spin glasses. These materials are already at the heart of many important technologies, but play an increasingly important role in developing and future technologies
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
